3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid

C13H26O5 — CID 130253425

IUPAC3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid
SMILESCOC(C)(C)COC(C)(C)CCOCCC(=O)O
InChIInChI=1S/C13H26O5/c1-12(2,18-10-13(3,4)16-5)7-9-17-8-6-11(14)15/h6-10H2,1-5H3,(H,14,15)
InChIKeyGRJQIAWJQGDQSX-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.09
Rot. Bonds10

About 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid

3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid (PubChem CID 130253425) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid
PubChem CID130253425
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid
SMILESCOC(C)(C)COC(C)(C)CCOCCC(=O)O
InChIInChI=1S/C13H26O5/c1-12(2,18-10-13(3,4)16-5)7-9-17-8-6-11(14)15/h6-10H2,1-5H3,(H,14,15)
InChIKeyGRJQIAWJQGDQSX-UHFFFAOYSA-N
XLogP2.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421309
2-hydroxy-3-(3-methoxy-3-methylbutoxy)-2-methylpropanoic acid
CID 106664715
3-[2-(2-carboxyethoxy)ethoxy]-2,2-dimethylpropanoic acid
CID 88690128
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
2-[3-(2-amino-2-methylpropoxy)-3-methylbutoxy]acetic acid
CID 160561756
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
CID 106668336
4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one
CID 88565171
2-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-2-oxoethoxy]acetic acid
CID 89073210
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172894169

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid?
The IUPAC name of 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid (CID 130253425) is 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid is COC(C)(C)COC(C)(C)CCOCCC(=O)O.
What is the InChIKey of 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid?
The InChIKey is GRJQIAWJQGDQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-12(2,18-10-13(3,4)16-5)7-9-17-8-6-11(14)15/h6-10H2,1-5H3,(H,14,15).
What are the key properties of 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid?
3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-2-methylpropoxy)-3-methylbutoxy]propanoic acid is sourced from PubChem (CID 130253425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).